(2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C22H36N2O4S2 — CID 90754886

IUPAC(2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=S)NCCC(=O)O)C(=O)O
InChIInChI=1S/C22H36N2O4S2/c1-16(2)7-5-8-17(3)9-6-10-18(4)12-14-30-15-19(21(27)28)24-22(29)23-13-11-20(25)26/h7,9,12,19H,5-6,8,10-11,13-15H2,1-4H3,(H,25,26)(H,27,28)(H2,23,24,29)/t19-/m0/s1
InChIKeyGHQFBGLGVGADNC-IBGZPJMESA-N
MW456.67 g/mol
LogP4.53
Rot. Bonds15

About (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

(2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 90754886) has the molecular formula C22H36N2O4S2 and a molecular weight of 456.67 g/mol. Its IUPAC name is (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
PubChem CID90754886
Molecular FormulaC22H36N2O4S2
Molecular Weight456.67 g/mol
Exact Mass456.21
IUPAC Name(2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=S)NCCC(=O)O)C(=O)O
InChIInChI=1S/C22H36N2O4S2/c1-16(2)7-5-8-17(3)9-6-10-18(4)12-14-30-15-19(21(27)28)24-22(29)23-13-11-20(25)26/h7,9,12,19H,5-6,8,10-11,13-15H2,1-4H3,(H,25,26)(H,27,28)(H2,23,24,29)/t19-/m0/s1
InChIKeyGHQFBGLGVGADNC-IBGZPJMESA-N
XLogP4.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
CID 87295539
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89072529
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 90754886) is (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=S)NCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The InChIKey is GHQFBGLGVGADNC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H36N2O4S2/c1-16(2)7-5-8-17(3)9-6-10-18(4)12-14-30-15-19(21(27)28)24-22(29)23-13-11-20(25)26/h7,9,12,19H,5-6,8,10-11,13-15H2,1-4H3,(H,25,26)(H,27,28)(H2,23,24,29)/t19-/m0/s1.
What are the key properties of (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
(2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 456.67 g/mol, XLogP of 4.53, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-carboxyethylcarbamothioylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 90754886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).